5-fluoro-6-methylpyridine-2-carboxylic acid

• ChemBase ID: 294681
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: Cc1c(F)ccc(n1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(n1)C)F
• InChI: InChI=1S/C7H6FNO2/c1-4-5(8)2-3-6(9-4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: ZJEGUWBJHQZLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-fluoro-6-methylpyridine-2-carboxylic acid
• Synonyms: 5-Fluoro-6-methylpyridine-2-carboxylic acid

Database IDs

• CAS Number: 1005474-88-3
• MDL Number: MFCD11040267
• PubChem SID: 180680212
• PubChem CID: 55265268

CALCULATED PROPERTIES

• Acid pKa: 0.8441236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70517856
• LogD (pH = 7.4): -2.220482
• Log P: 1.0730788
• Molar Refractivity: 35.5932 cm^3
• Polarizability: 13.345422 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%